[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate

C19H14ClF3N2O4S2 — CID 164735381

IUPAC[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C19H14ClF3N2O4S2/c1-30-18-24-14-8-15(11-6-2-4-10-5-3-7-13(20)16(10)11)28-9-12(14)17(25-18)29-31(26,27)19(21,22)23/h2-7,15H,8-9H2,1H3
InChIKeyJLRIPNQZEVEKPE-UHFFFAOYSA-N
MW490.91 g/mol
LogP5.05
Rot. Bonds4

About [7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate

[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 164735381) has the molecular formula C19H14ClF3N2O4S2 and a molecular weight of 490.91 g/mol. Its IUPAC name is [7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
PubChem CID164735381
Molecular FormulaC19H14ClF3N2O4S2
Molecular Weight490.91 g/mol
Exact Mass490.00
IUPAC Name[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C19H14ClF3N2O4S2/c1-30-18-24-14-8-15(11-6-2-4-10-5-3-7-13(20)16(10)11)28-9-12(14)17(25-18)29-31(26,27)19(21,22)23/h2-7,15H,8-9H2,1H3
InChIKeyJLRIPNQZEVEKPE-UHFFFAOYSA-N
XLogP5.05
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (CID 164735381) is [7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(Cl)c13)C2.
What is the InChIKey of [7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?
The InChIKey is JLRIPNQZEVEKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O4S2/c1-30-18-24-14-8-15(11-6-2-4-10-5-3-7-13(20)16(10)11)28-9-12(14)17(25-18)29-31(26,27)19(21,22)23/h2-7,15H,8-9H2,1H3.
What are the key properties of [7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?
[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 490.91 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 164735381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).